4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide

C23H23F3N6O — CID 174176009

About 4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide

4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 174176009) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is 4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
• PubChem CID: 174176009
• Molecular Formula: C23H23F3N6O
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.19
• IUPAC Name: 4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
• SMILES: CNc1nccnc1N1CC[C@@H](c2cc(C(=O)Nc3cncc(C(F)(F)F)c3)ccc2C)C1
• InChI: InChI=1S/C23H23F3N6O/c1-14-3-4-15(22(33)31-18-10-17(11-28-12-18)23(24,25)26)9-19(14)16-5-8-32(13-16)21-20(27-2)29-6-7-30-21/h3-4,6-7,9-12,16H,5,8,13H2,1-2H3,(H,27,29)(H,31,33)/t16-/m1/s1
• InChIKey: BYODYMXXFBOYNX-MRXNPFEDSA-N
• XLogP: 4.49
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?

The IUPAC name of 4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide (CID 174176009) is 4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide.

What is the SMILES notation for 4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?

The canonical SMILES for 4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide is CNc1nccnc1N1CC[C@@H](c2cc(C(=O)Nc3cncc(C(F)(F)F)c3)ccc2C)C1.

What is the InChIKey of 4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?

The InChIKey is BYODYMXXFBOYNX-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-14-3-4-15(22(33)31-18-10-17(11-28-12-18)23(24,25)26)9-19(14)16-5-8-32(13-16)21-20(27-2)29-6-7-30-21/h3-4,6-7,9-12,16H,5,8,13H2,1-2H3,(H,27,29)(H,31,33)/t16-/m1/s1.

What are the key properties of 4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?

4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 456.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 174176009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).